2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

C20H28N4O — CID 111129253

IUPAC2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C20H28N4O/c1-3-4-8-12-23-20(21-2)24-15-18-11-13-22-19(14-18)25-16-17-9-6-5-7-10-17/h5-7,9-11,13-14H,3-4,8,12,15-16H2,1-2H3,(H2,21,23,24)
InChIKeyPIRQGFUBEVJBTI-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.52
Rot. Bonds9

About 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111129253) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
PubChem CID111129253
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C20H28N4O/c1-3-4-8-12-23-20(21-2)24-15-18-11-13-22-19(14-18)25-16-17-9-6-5-7-10-17/h5-7,9-11,13-14H,3-4,8,12,15-16H2,1-2H3,(H2,21,23,24)
InChIKeyPIRQGFUBEVJBTI-UHFFFAOYSA-N
XLogP3.52
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886873
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111410493
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111717584
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111352528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (CID 111129253) is 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is CCCCCN/C(=N\C)NCc1ccnc(OCc2ccccc2)c1.
What is the InChIKey of 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is PIRQGFUBEVJBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-4-8-12-23-20(21-2)24-15-18-11-13-22-19(14-18)25-16-17-9-6-5-7-10-17/h5-7,9-11,13-14H,3-4,8,12,15-16H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 340.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111129253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).